2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C35H45F2N5O5S — CID 135210818

About 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid

2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 135210818) has the molecular formula C35H45F2N5O5S and a molecular weight of 685.84 g/mol. Its IUPAC name is 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• PubChem CID: 135210818
• Molecular Formula: C35H45F2N5O5S
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.31
• IUPAC Name: 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• SMILES: CC(=O)NC(CSCC(=O)N(CCCNC(=O)C(C)N)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H45F2N5O5S/c1-22(38)33(45)39-14-9-15-42(31(44)21-48-20-29(34(46)47)40-23(2)43)32(35(3,4)5)30-16-25(27-17-26(36)12-13-28(27)37)19-41(30)18-24-10-7-6-8-11-24/h6-8,10-13,16-17,19,22,29,32H,9,14-15,18,20-21,38H2,1-5H3,(H,39,45)(H,40,43)(H,46,47)
• InChIKey: OGYGYWIANSWCDU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 146.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The IUPAC name of 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 135210818) is 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The canonical SMILES for 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CC(=O)NC(CSCC(=O)N(CCCNC(=O)C(C)N)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The InChIKey is OGYGYWIANSWCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2N5O5S/c1-22(38)33(45)39-14-9-15-42(31(44)21-48-20-29(34(46)47)40-23(2)43)32(35(3,4)5)30-16-25(27-17-26(36)12-13-28(27)37)19-41(30)18-24-10-7-6-8-11-24/h6-8,10-13,16-17,19,22,29,32H,9,14-15,18,20-21,38H2,1-5H3,(H,39,45)(H,40,43)(H,46,47).

What are the key properties of 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 685.84 g/mol, XLogP of 4.57, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 135210818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).